OpenFreeEnergy / OpenFreeEnergy/openfe
Add a warning/note in the setup that protein inputs may need to be equilibrated before running RBFE?
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documentation
- Dominant language
- Python
- Stars
- 331
- Forks
- 56
- Avg merge
- 3d 9h
- Merged PRs (30d)
- 13
Description
Simulations can crash (give NaN errors) if the protein has not been equilibrated first. Maybe we could add a warning or note in the documentation that proteins may need to be equilibrated (short minimization and MD simulation) before setting up the free energy calculations
Contributor guide
First steps
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Research direction
The issue names no documentation file or test. Locate the setup documentation for RBFE calculations, review where protein-input prerequisites are described, and add a clear note about possible equilibration before setup; done means the warning is visible in the relevant setup guidance.
Written by the indexing model from the issue text.
Assessment
- Domain
- documentation
- Issue type
- Documentation
- Difficulty
- 1/5
- Estimated time
- Under an hour
- Activity status
- Stale
- Clarity
- Mostly clear
- Newbie friendliness
- 35/100